(4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide

C27H24N4O3S2 — CID 51418827

IUPAC(4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3cccs3)C(C(=O)Nc3ccccc3)=C(C)N2)cc1
InChIInChI=1S/C27H24N4O3S2/c1-17-24(26(33)31-18-7-4-3-5-8-18)25(22-9-6-14-35-22)21(15-28)27(29-17)36-16-23(32)30-19-10-12-20(34-2)13-11-19/h3-14,25,29H,16H2,1-2H3,(H,30,32)(H,31,33)/t25-/m0/s1
InChIKeyWFQGGKQOLBZUNW-VWLOTQADSA-N
MW516.65 g/mol
LogP5.46
Rot. Bonds8

About (4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide

(4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (PubChem CID 51418827) has the molecular formula C27H24N4O3S2 and a molecular weight of 516.65 g/mol. Its IUPAC name is (4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name(4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
PubChem CID51418827
Molecular FormulaC27H24N4O3S2
Molecular Weight516.65 g/mol
Exact Mass516.13
IUPAC Name(4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3cccs3)C(C(=O)Nc3ccccc3)=C(C)N2)cc1
InChIInChI=1S/C27H24N4O3S2/c1-17-24(26(33)31-18-7-4-3-5-8-18)25(22-9-6-14-35-22)21(15-28)27(29-17)36-16-23(32)30-19-10-12-20(34-2)13-11-19/h3-14,25,29H,16H2,1-2H3,(H,30,32)(H,31,33)/t25-/m0/s1
InChIKeyWFQGGKQOLBZUNW-VWLOTQADSA-N
XLogP5.46
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 98135146
(4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 1391291
methyl 2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 2835613
(4R)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 1396967
ethyl N-[2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]carbamate
CID 11838553
4-[[2-[[(4R)-3-cyano-5-[(2-methoxyphenyl)carbamoyl]-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 92534655
5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 3779868
(4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 1418653
6-[2-(4-butoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 5130770
5-cyano-6-[2-(cyclobutylamino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 59319519
6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 2835601
5-cyano-2-methyl-6-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 59319596

Frequently Asked Questions

What is the IUPAC name of (4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of (4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (CID 51418827) is (4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for (4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for (4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide is COc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3cccs3)C(C(=O)Nc3ccccc3)=C(C)N2)cc1.
What is the InChIKey of (4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is WFQGGKQOLBZUNW-VWLOTQADSA-N. The full InChI is InChI=1S/C27H24N4O3S2/c1-17-24(26(33)31-18-7-4-3-5-8-18)25(22-9-6-14-35-22)21(15-28)27(29-17)36-16-23(32)30-19-10-12-20(34-2)13-11-19/h3-14,25,29H,16H2,1-2H3,(H,30,32)(H,31,33)/t25-/m0/s1.
What are the key properties of (4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide?
(4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 516.65 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 51418827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).